/*
 * @BEGIN LICENSE
 *
 * Psi4: an open-source quantum chemistry software package
 *
 * Copyright (c) 2007-2025 The Psi4 Developers.
 *
 * The copyrights for code used from other parties are included in
 * the corresponding files.
 *
 * This file is part of Psi4.
 *
 * Psi4 is free software; you can redistribute it and/or modify
 * it under the terms of the GNU Lesser General Public License as published by
 * the Free Software Foundation, version 3.
 *
 * Psi4 is distributed in the hope that it will be useful,
 * but WITHOUT ANY WARRANTY; without even the implied warranty of
 * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
 * GNU Lesser General Public License for more details.
 *
 * You should have received a copy of the GNU Lesser General Public License along
 * with Psi4; if not, write to the Free Software Foundation, Inc.,
 * 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA.
 *
 * @END LICENSE
 */

#include "psi4/libtrans/integraltransform.h"
#include "psi4/libmints/matrix.h"
#include "psi4/libpsio/psio.hpp"
#include "occwave.h"
#include "defines.h"

namespace psi {
namespace occwave {

// Form the diagonal blocks of the generalized Fock matrix, i.e. the occ-occ and the virt-virt block
void OCCWave::gfock_diag() {
    // outfile->Printf("\n gfock_diag is starting... \n");
    //===========================================================================================
    //========================= RHF =============================================================
    //===========================================================================================
    if (reference_ == "RESTRICTED") {
        // 2e-part
        dpdbuf4 G, K, X, T, Y;
        dpdfile2 GF;

        psio_->open(PSIF_LIBTRANS_DPD, PSIO_OPEN_OLD);
        psio_->open(PSIF_OCC_DENSITY, PSIO_OPEN_OLD);
        psio_->open(PSIF_OCC_DPD, PSIO_OPEN_OLD);

        // Build Fij
        global_dpd_->file2_init(&GF, PSIF_OCC_DENSITY, 0, ID('O'), ID('O'), "GF <O|O>");

        // Fij += 4 * \sum{m,n,k} <km|ni> * G_kmnj
        global_dpd_->buf4_init(&K, PSIF_LIBTRANS_DPD, 0, ints->DPD_ID("[O,O]"), ints->DPD_ID("[O,O]"),
                               ints->DPD_ID("[O,O]"), ints->DPD_ID("[O,O]"), 0, "MO Ints <OO|OO>");
        global_dpd_->buf4_init(&G, PSIF_OCC_DENSITY, 0, ID("[O,O]"), ID("[O,O]"), ID("[O,O]"), ID("[O,O]"), 0,
                               "TPDM <OO|OO>");
        global_dpd_->contract442(&K, &G, &GF, 3, 3, 4.0, 0.0);
        global_dpd_->buf4_close(&K);
        global_dpd_->buf4_close(&G);

        // Fij += 4 * \sum{e,m,f} <me|if> * G_mejf
        global_dpd_->buf4_init(&K, PSIF_LIBTRANS_DPD, 0, ints->DPD_ID("[O,V]"), ints->DPD_ID("[O,V]"),
                               ints->DPD_ID("[O,V]"), ints->DPD_ID("[O,V]"), 0, "MO Ints <OV|OV>");
        global_dpd_->buf4_init(&G, PSIF_OCC_DENSITY, 0, ID("[O,V]"), ID("[O,V]"), ID("[O,V]"), ID("[O,V]"), 0,
                               "TPDM <OV|OV>");
        global_dpd_->contract442(&K, &G, &GF, 2, 2, 4.0, 1.0);
        global_dpd_->buf4_close(&K);
        global_dpd_->buf4_close(&G);

        // Fij += 8 * \sum{e,m,f} <mi|ef> * G_mjef
        global_dpd_->buf4_init(&K, PSIF_LIBTRANS_DPD, 0, ints->DPD_ID("[O,O]"), ints->DPD_ID("[V,V]"),
                               ints->DPD_ID("[O,O]"), ints->DPD_ID("[V,V]"), 0, "MO Ints <OO|VV>");
        global_dpd_->buf4_init(&G, PSIF_OCC_DENSITY, 0, ID("[O,O]"), ID("[V,V]"), ID("[O,O]"), ID("[V,V]"), 0,
                               "TPDM <OO|VV>");
        global_dpd_->contract442(&K, &G, &GF, 1, 1, 8.0, 1.0);
        global_dpd_->buf4_close(&K);
        global_dpd_->buf4_close(&G);
        global_dpd_->file2_close(&GF);

        // Build Fab
        global_dpd_->file2_init(&GF, PSIF_OCC_DENSITY, 0, ID('V'), ID('V'), "GF <V|V>");

        // Form X intermediate
        if (wfn_type_ != "OMP2") {
            // Build X intermediate
            if (twopdm_abcd_type == "DIRECT") {
                // With this algorithm cost changes to v5 => o2v4 + o2v3, roughly v/o times faster
                // X_MNFA = 2\sum{E,C} [2t_MN^CE(1) - t_MN^EC(1)] * <FA|CE>
                global_dpd_->buf4_init(&X, PSIF_OCC_DENSITY, 0, ID("[V,V]"), ID("[O,O]"), ID("[V,V]"), ID("[O,O]"), 0,
                                       "X <VV|OO>");
                global_dpd_->buf4_init(&K, PSIF_LIBTRANS_DPD, 0, ID("[V,V]"), ID("[V,V]"), ID("[V,V]"), ID("[V,V]"), 0,
                                       "MO Ints <VV|VV>");
                if (wfn_type_ == "OMP3" || wfn_type_ == "OMP2.5") {
                    global_dpd_->buf4_init(&T, PSIF_OCC_DPD, 0, ID("[O,O]"), ID("[V,V]"), ID("[O,O]"), ID("[V,V]"), 0,
                                           "Tau_1 <OO|VV>");
                } else if (wfn_type_ == "OCEPA" || wfn_type_ == "OREMP") {
                    global_dpd_->buf4_init(&T, PSIF_OCC_DPD, 0, ID("[O,O]"), ID("[V,V]"), ID("[O,O]"), ID("[V,V]"), 0,
                                           "Tau <OO|VV>");
                }
                global_dpd_->contract444(&K, &T, &X, 0, 0, 2.0, 0.0);
                global_dpd_->buf4_close(&K);
                global_dpd_->buf4_close(&T);
                global_dpd_->buf4_sort(&X, PSIF_OCC_DENSITY, rspq, ID("[O,O]"), ID("[V,V]"), "X <OO|VV>");
                global_dpd_->buf4_close(&X);

                // OMP2.5
                if (wfn_type_ == "OMP2.5") {
                    global_dpd_->buf4_init(&X, PSIF_OCC_DENSITY, 0, ID("[O,O]"), ID("[V,V]"), ID("[O,O]"), ID("[V,V]"),
                                           0, "X <OO|VV>");
                    global_dpd_->buf4_scm(&X, 0.5);
                    global_dpd_->buf4_close(&X);
                }
                // OREMP
                if (wfn_type_ == "OREMP") {
                    global_dpd_->buf4_init(&X, PSIF_OCC_DENSITY, 0, ID("[O,O]"), ID("[V,V]"), ID("[O,O]"), ID("[V,V]"),
                                           0, "X <OO|VV>");
                    global_dpd_->buf4_scm(&X, 1.0E0-remp_A);
                    global_dpd_->buf4_close(&X);
                }
            }
        }  // end if (wfn_type_ != "OMP2")

        // Fab += 4 * \sum{m,e,n} <ma|ne> * G_mbne
        global_dpd_->buf4_init(&K, PSIF_LIBTRANS_DPD, 0, ints->DPD_ID("[O,V]"), ints->DPD_ID("[O,V]"),
                               ints->DPD_ID("[O,V]"), ints->DPD_ID("[O,V]"), 0, "MO Ints <OV|OV>");
        global_dpd_->buf4_init(&G, PSIF_OCC_DENSITY, 0, ID("[O,V]"), ID("[O,V]"), ID("[O,V]"), ID("[O,V]"), 0,
                               "TPDM <OV|OV>");
        global_dpd_->contract442(&K, &G, &GF, 1, 1, 4.0, 0.0);
        global_dpd_->buf4_close(&K);
        global_dpd_->buf4_close(&G);

        // Fab += 8 * \sum{m,e,n} <nm|ae> * G_nmbe
        global_dpd_->buf4_init(&K, PSIF_LIBTRANS_DPD, 0, ints->DPD_ID("[O,O]"), ints->DPD_ID("[V,V]"),
                               ints->DPD_ID("[O,O]"), ints->DPD_ID("[V,V]"), 0, "MO Ints <OO|VV>");
        global_dpd_->buf4_init(&G, PSIF_OCC_DENSITY, 0, ID("[O,O]"), ID("[V,V]"), ID("[O,O]"), ID("[V,V]"), 0,
                               "TPDM <OO|VV>");
        global_dpd_->contract442(&K, &G, &GF, 2, 2, 8.0, 1.0);
        global_dpd_->buf4_close(&K);
        global_dpd_->buf4_close(&G);
        if (wfn_type_ != "OMP2") {
            if (twopdm_abcd_type == "DIRECT") {
                // Fab += \sum{m,n,f} X_mnfa * t_mn^fb(1)
                global_dpd_->buf4_init(&X, PSIF_OCC_DENSITY, 0, ID("[O,O]"), ID("[V,V]"), ID("[O,O]"), ID("[V,V]"), 0,
                                       "X <OO|VV>");
                if (wfn_type_ == "OMP3" || wfn_type_ == "OMP2.5") {
                    global_dpd_->buf4_init(&T, PSIF_OCC_DPD, 0, ID("[O,O]"), ID("[V,V]"), ID("[O,O]"), ID("[V,V]"), 0,
                                           "T2_1 <OO|VV>");
                } else if (wfn_type_ == "OCEPA" || wfn_type_ == "OREMP") {
                    global_dpd_->buf4_init(&T, PSIF_OCC_DPD, 0, ID("[O,O]"), ID("[V,V]"), ID("[O,O]"), ID("[V,V]"), 0,
                                           "T2 <OO|VV>");
                }
                global_dpd_->contract442(&X, &T, &GF, 3, 3, 1.0, 1.0);
                global_dpd_->buf4_close(&X);
                global_dpd_->buf4_close(&T);
                global_dpd_->file2_close(&GF);
            }

            else if (twopdm_abcd_type == "COMPUTE") {
                // Fab += 4 * \sum{c,e,f} <ce|fa> * G_cefb
                global_dpd_->buf4_init(&K, PSIF_LIBTRANS_DPD, 0, ints->DPD_ID("[V,V]"), ints->DPD_ID("[V,V]"),
                                       ints->DPD_ID("[V,V]"), ints->DPD_ID("[V,V]"), 0, "MO Ints <VV|VV>");
                global_dpd_->buf4_init(&G, PSIF_OCC_DENSITY, 0, ID("[V,V]"), ID("[V,V]"), ID("[V,V]"), ID("[V,V]"), 0,
                                       "TPDM <VV|VV>");
                global_dpd_->contract442(&K, &G, &GF, 3, 3, 4.0, 1.0);
                global_dpd_->buf4_close(&K);
                global_dpd_->buf4_close(&G);
                global_dpd_->file2_close(&GF);
            }
        }  // end if (wfn_type_ != "OMP2")

        // close the integral file
        psio_->close(PSIF_LIBTRANS_DPD, 1);
        psio_->close(PSIF_OCC_DPD, 1);

        // Load dpd_file2 to SharedMatrix (GFock)
        // Load Fij
        global_dpd_->file2_init(&GF, PSIF_OCC_DENSITY, 0, ID('O'), ID('O'), "GF <O|O>");
        global_dpd_->file2_mat_init(&GF);
        global_dpd_->file2_mat_rd(&GF);
        for (int h = 0; h < nirrep_; ++h) {
            for (int i = 0; i < occpiA[h]; ++i) {
                for (int j = 0; j < occpiA[h]; ++j) {
                    GFock->add(h, i, j, GF.matrix[h][i][j]);
                }
            }
        }
        global_dpd_->file2_close(&GF);

        // Load Fab
        global_dpd_->file2_init(&GF, PSIF_OCC_DENSITY, 0, ID('V'), ID('V'), "GF <V|V>");
        global_dpd_->file2_mat_init(&GF);
        global_dpd_->file2_mat_rd(&GF);
        for (int h = 0; h < nirrep_; ++h) {
            for (int a = 0; a < virtpiA[h]; ++a) {
                for (int b = 0; b < virtpiA[h]; ++b) {
                    GFock->add(h, a + occpiA[h], b + occpiA[h], GF.matrix[h][a][b]);
                }
            }
        }
        global_dpd_->file2_close(&GF);

        psio_->close(PSIF_OCC_DENSITY, 1);
        if (print_ > 2) GFock->print();

    }  // end if (reference_ == "RESTRICTED")

    //===========================================================================================
    //========================= UHF =============================================================
    //===========================================================================================
    else if (reference_ == "UNRESTRICTED") {
        /********************************************************************************************/
        /************************** 2e-part *********************************************************/
        /********************************************************************************************/
        dpdbuf4 G, K, T, L, X;
        dpdfile2 GF;

        psio_->open(PSIF_LIBTRANS_DPD, PSIO_OPEN_OLD);
        psio_->open(PSIF_OCC_DENSITY, PSIO_OPEN_OLD);
        psio_->open(PSIF_OCC_DPD, PSIO_OPEN_OLD);

        /********************************************************************************************/
        /************************** Build X intermediates *******************************************/
        /********************************************************************************************/
        if (wfn_type_ != "OMP2") {
            if (twopdm_abcd_type == "DIRECT") {
                // X_MNAC = 1/4 \sum{E,F} t_MN^EF * <AC||EF> = 1/2 \sum{E,F} t_MN^EF * <AC|EF>
                global_dpd_->buf4_init(&X, PSIF_OCC_DENSITY, 0, ID("[V,V]"), ID("[O,O]"), ID("[V,V]"), ID("[O,O]"), 0,
                                       "X <VV|OO>");
                global_dpd_->buf4_init(&K, PSIF_LIBTRANS_DPD, 0, ID("[V,V]"), ID("[V,V]"), ID("[V,V]"), ID("[V,V]"), 0,
                                       "MO Ints <VV|VV>");
                if (wfn_type_ == "OMP3" || wfn_type_ == "OMP2.5") {
                    global_dpd_->buf4_init(&T, PSIF_OCC_DPD, 0, ID("[O,O]"), ID("[V,V]"), ID("[O,O]"), ID("[V,V]"), 0,
                                           "T2_1 <OO|VV>");
                } else if (wfn_type_ == "OCEPA" || wfn_type_ == "OREMP") {
                    global_dpd_->buf4_init(&T, PSIF_OCC_DPD, 0, ID("[O,O]"), ID("[V,V]"), ID("[O,O]"), ID("[V,V]"), 0,
                                           "T2 <OO|VV>");
                }
                global_dpd_->contract444(&K, &T, &X, 0, 0, 0.5, 0.0);
                global_dpd_->buf4_close(&K);
                global_dpd_->buf4_close(&T);
                global_dpd_->buf4_sort(&X, PSIF_OCC_DENSITY, rspq, ID("[O,O]"), ID("[V,V]"), "X <OO|VV>");
                global_dpd_->buf4_close(&X);

                // OMP2.5
                if (wfn_type_ == "OMP2.5") {
                    global_dpd_->buf4_init(&X, PSIF_OCC_DENSITY, 0, ID("[O,O]"), ID("[V,V]"), ID("[O,O]"), ID("[V,V]"),
                                           0, "X <OO|VV>");
                    global_dpd_->buf4_scm(&X, 0.5);
                    global_dpd_->buf4_close(&X);
                }
                // OREMP
                if (wfn_type_ == "OREMP") {
                    global_dpd_->buf4_init(&X, PSIF_OCC_DENSITY, 0, ID("[O,O]"), ID("[V,V]"), ID("[O,O]"), ID("[V,V]"),
                                           0, "X <OO|VV>");
                    global_dpd_->buf4_scm(&X, 1.0E0-remp_A);
                    global_dpd_->buf4_close(&X);
                }

                // X_mnac = 1/4 \sum{e,f} t_mn^ef * <ac||ef> = 1/2 \sum{e,f} t_mn^ef * <ac|ef>
                global_dpd_->buf4_init(&X, PSIF_OCC_DENSITY, 0, ID("[v,v]"), ID("[o,o]"), ID("[v,v]"), ID("[o,o]"), 0,
                                       "X <vv|oo>");
                global_dpd_->buf4_init(&K, PSIF_LIBTRANS_DPD, 0, ID("[v,v]"), ID("[v,v]"), ID("[v,v]"), ID("[v,v]"), 0,
                                       "MO Ints <vv|vv>");
                if (wfn_type_ == "OMP3" || wfn_type_ == "OMP2.5") {
                    global_dpd_->buf4_init(&T, PSIF_OCC_DPD, 0, ID("[o,o]"), ID("[v,v]"), ID("[o,o]"), ID("[v,v]"), 0,
                                           "T2_1 <oo|vv>");
                } else if (wfn_type_ == "OCEPA" || wfn_type_ == "OREMP") {
                    global_dpd_->buf4_init(&T, PSIF_OCC_DPD, 0, ID("[o,o]"), ID("[v,v]"), ID("[o,o]"), ID("[v,v]"), 0,
                                           "T2 <oo|vv>");
                }
                global_dpd_->contract444(&K, &T, &X, 0, 0, 0.5, 0.0);
                global_dpd_->buf4_close(&K);
                global_dpd_->buf4_close(&T);
                global_dpd_->buf4_sort(&X, PSIF_OCC_DENSITY, rspq, ID("[o,o]"), ID("[v,v]"), "X <oo|vv>");
                global_dpd_->buf4_close(&X);

                // OMP2.5
                if (wfn_type_ == "OMP2.5") {
                    global_dpd_->buf4_init(&X, PSIF_OCC_DENSITY, 0, ID("[o,o]"), ID("[v,v]"), ID("[o,o]"), ID("[v,v]"),
                                           0, "X <oo|vv>");
                    global_dpd_->buf4_scm(&X, 0.5);
                    global_dpd_->buf4_close(&X);
                }
                // OREMP
                if (wfn_type_ == "OREMP") {
                    global_dpd_->buf4_init(&X, PSIF_OCC_DENSITY, 0, ID("[o,o]"), ID("[v,v]"), ID("[o,o]"), ID("[v,v]"),
                                           0, "X <oo|vv>");
                    global_dpd_->buf4_scm(&X, 1.0E0-remp_A);
                    global_dpd_->buf4_close(&X);
                }

                // X_MnAc = \sum{E,f} t_Mn^Ef * <Ac|Ef>
                global_dpd_->buf4_init(&X, PSIF_OCC_DENSITY, 0, ID("[V,v]"), ID("[O,o]"), ID("[V,v]"), ID("[O,o]"), 0,
                                       "X <Vv|Oo>");
                global_dpd_->buf4_init(&K, PSIF_LIBTRANS_DPD, 0, ID("[V,v]"), ID("[V,v]"), ID("[V,v]"), ID("[V,v]"), 0,
                                       "MO Ints <Vv|Vv>");
                if (wfn_type_ == "OMP3" || wfn_type_ == "OMP2.5") {
                    global_dpd_->buf4_init(&T, PSIF_OCC_DPD, 0, ID("[O,o]"), ID("[V,v]"), ID("[O,o]"), ID("[V,v]"), 0,
                                           "T2_1 <Oo|Vv>");
                } else if (wfn_type_ == "OCEPA" || wfn_type_ == "OREMP") {
                    global_dpd_->buf4_init(&T, PSIF_OCC_DPD, 0, ID("[O,o]"), ID("[V,v]"), ID("[O,o]"), ID("[V,v]"), 0,
                                           "T2 <Oo|Vv>");
                }
                global_dpd_->contract444(&K, &T, &X, 0, 0, 1.0, 0.0);
                global_dpd_->buf4_close(&K);
                global_dpd_->buf4_close(&T);
                global_dpd_->buf4_sort(&X, PSIF_OCC_DENSITY, rspq, ID("[O,o]"), ID("[V,v]"), "X <Oo|Vv>");
                global_dpd_->buf4_close(&X);

                // OMP2.5
                if (wfn_type_ == "OMP2.5") {
                    global_dpd_->buf4_init(&X, PSIF_OCC_DENSITY, 0, ID("[O,o]"), ID("[V,v]"), ID("[O,o]"), ID("[V,v]"),
                                           0, "X <Oo|Vv>");
                    global_dpd_->buf4_scm(&X, 0.5);
                    global_dpd_->buf4_close(&X);
                }
                // OREMP
                if (wfn_type_ == "OREMP") {
                    global_dpd_->buf4_init(&X, PSIF_OCC_DENSITY, 0, ID("[O,o]"), ID("[V,v]"), ID("[O,o]"), ID("[V,v]"),
                                           0, "X <Oo|Vv>");
                    global_dpd_->buf4_scm(&X, 1.0E0-remp_A);
                    global_dpd_->buf4_close(&X);
                }

            }  // end main if for X
        }      // end if (wfn_type_ != "OMP2")

        /********************************************************************************************/
        /************************** OO-Block ********************************************************/
        /********************************************************************************************/
        // Build FIJ
        global_dpd_->file2_init(&GF, PSIF_OCC_DENSITY, 0, ID('O'), ID('O'), "GF <O|O>");

        // FIJ = 2 * \sum{M,N,K} <MN||KI> * G_MNKJ
        global_dpd_->buf4_init(&K, PSIF_LIBTRANS_DPD, 0, ID("[O,O]"), ID("[O,O]"), ID("[O,O]"), ID("[O,O]"), 0,
                               "MO Ints <OO||OO>");
        global_dpd_->buf4_init(&G, PSIF_OCC_DENSITY, 0, ID("[O,O]"), ID("[O,O]"), ID("[O,O]"), ID("[O,O]"), 0,
                               "TPDM <OO|OO>");
        global_dpd_->contract442(&K, &G, &GF, 3, 3, 2.0, 0.0);
        global_dpd_->buf4_close(&K);
        global_dpd_->buf4_close(&G);

        // FIJ += 2 * \sum{E,F,M} <EF||MI> * G_MJEF = 2 * \sum{E,F,M} <MI||EF> * G_MJEF
        global_dpd_->buf4_init(&K, PSIF_LIBTRANS_DPD, 0, ID("[O,O]"), ID("[V,V]"), ID("[O,O]"), ID("[V,V]"), 0,
                               "MO Ints <OO||VV>");
        global_dpd_->buf4_init(&G, PSIF_OCC_DENSITY, 0, ID("[O,O]"), ID("[V,V]"), ID("[O,O]"), ID("[V,V]"), 0,
                               "TPDM <OO|VV>");
        global_dpd_->contract442(&K, &G, &GF, 1, 1, 2.0, 1.0);
        global_dpd_->buf4_close(&K);
        global_dpd_->buf4_close(&G);

        // FIJ += 4 * \sum{E,F,M} <EM||FI> * G_MEJF = 4 * \sum{E,F,M} <ME||IF> * G_MEJF
        global_dpd_->buf4_init(&K, PSIF_LIBTRANS_DPD, 0, ID("[O,V]"), ID("[O,V]"), ID("[O,V]"), ID("[O,V]"), 0,
                               "MO Ints <OV||OV>");
        global_dpd_->buf4_init(&G, PSIF_OCC_DENSITY, 0, ID("[O,V]"), ID("[O,V]"), ID("[O,V]"), ID("[O,V]"), 0,
                               "TPDM <OV|OV>");
        global_dpd_->contract442(&K, &G, &GF, 2, 2, 4.0, 1.0);
        global_dpd_->buf4_close(&K);
        global_dpd_->buf4_close(&G);

        // FIJ += 4 * \sum{m,N,k} <Nm|Ik> * G_NmJk
        global_dpd_->buf4_init(&K, PSIF_LIBTRANS_DPD, 0, ID("[O,o]"), ID("[O,o]"), ID("[O,o]"), ID("[O,o]"), 0,
                               "MO Ints <Oo|Oo>");
        global_dpd_->buf4_init(&G, PSIF_OCC_DENSITY, 0, ID("[O,o]"), ID("[O,o]"), ID("[O,o]"), ID("[O,o]"), 0,
                               "TPDM <Oo|Oo>");
        global_dpd_->contract442(&K, &G, &GF, 2, 2, 4.0, 1.0);
        global_dpd_->buf4_close(&K);
        global_dpd_->buf4_close(&G);

        // FIJ += 4 * \sum{e,F,m} <Fe|Im> * G_JmFe = 4 * \sum{e,F,m} <Im|Fe> * G_JmFe
        global_dpd_->buf4_init(&K, PSIF_LIBTRANS_DPD, 0, ID("[O,o]"), ID("[V,v]"), ID("[O,o]"), ID("[V,v]"), 0,
                               "MO Ints <Oo|Vv>");
        global_dpd_->buf4_init(&G, PSIF_OCC_DENSITY, 0, ID("[O,o]"), ID("[V,v]"), ID("[O,o]"), ID("[V,v]"), 0,
                               "TPDM <Oo|Vv>");
        global_dpd_->contract442(&K, &G, &GF, 0, 0, 4.0, 1.0);
        global_dpd_->buf4_close(&K);
        global_dpd_->buf4_close(&G);

        // FIJ += 4 * \sum{e,f,M} <Me|If> * G_MeJf
        global_dpd_->buf4_init(&K, PSIF_LIBTRANS_DPD, 0, ID("[O,v]"), ID("[O,v]"), ID("[O,v]"), ID("[O,v]"), 0,
                               "MO Ints <Ov|Ov>");
        global_dpd_->buf4_init(&G, PSIF_OCC_DENSITY, 0, ID("[O,v]"), ID("[O,v]"), ID("[O,v]"), ID("[O,v]"), 0,
                               "TPDM <Ov|Ov>");
        global_dpd_->contract442(&K, &G, &GF, 2, 2, 4.0, 1.0);
        global_dpd_->buf4_close(&K);
        global_dpd_->buf4_close(&G);

        if (wfn_type_ != "OMP2") {
            // FIJ += 4 * \sum{E,F,m} <Em|If> * G_EmJf = 4 * \sum{E,F,m} <If|Em> * G_JfEm => new
            global_dpd_->buf4_init(&K, PSIF_LIBTRANS_DPD, 0, ID("[O,v]"), ID("[V,o]"), ID("[O,v]"), ID("[V,o]"), 0,
                                   "MO Ints <Ov|Vo>");
            global_dpd_->buf4_init(&G, PSIF_OCC_DENSITY, 0, ID("[O,v]"), ID("[V,o]"), ID("[O,v]"), ID("[V,o]"), 0,
                                   "TPDM <Ov|Vo>");
            global_dpd_->contract442(&K, &G, &GF, 0, 0, 4.0, 1.0);
            global_dpd_->buf4_close(&K);
            global_dpd_->buf4_close(&G);
        }  // end if (wfn_type_ != "OMP2")

        // Close
        global_dpd_->file2_close(&GF);

        // Build Fij
        global_dpd_->file2_init(&GF, PSIF_OCC_DENSITY, 0, ID('o'), ID('o'), "GF <o|o>");

        // Fij = 2 * \sum{m,n,k} <mn||ki> * G_mnkj
        global_dpd_->buf4_init(&K, PSIF_LIBTRANS_DPD, 0, ID("[o,o]"), ID("[o,o]"), ID("[o,o]"), ID("[o,o]"), 0,
                               "MO Ints <oo||oo>");
        global_dpd_->buf4_init(&G, PSIF_OCC_DENSITY, 0, ID("[o,o]"), ID("[o,o]"), ID("[o,o]"), ID("[o,o]"), 0,
                               "TPDM <oo|oo>");
        global_dpd_->contract442(&K, &G, &GF, 3, 3, 2.0, 0.0);
        global_dpd_->buf4_close(&K);
        global_dpd_->buf4_close(&G);

        // Fij += 2 * \sum{e,f,m} <ef||mi> * G_mjef = 2 * \sum{e,f,m} <mi||ef> * G_mjef
        global_dpd_->buf4_init(&K, PSIF_LIBTRANS_DPD, 0, ID("[o,o]"), ID("[v,v]"), ID("[o,o]"), ID("[v,v]"), 0,
                               "MO Ints <oo||vv>");
        global_dpd_->buf4_init(&G, PSIF_OCC_DENSITY, 0, ID("[o,o]"), ID("[v,v]"), ID("[o,o]"), ID("[v,v]"), 0,
                               "TPDM <oo|vv>");
        global_dpd_->contract442(&K, &G, &GF, 1, 1, 2.0, 1.0);
        global_dpd_->buf4_close(&K);
        global_dpd_->buf4_close(&G);

        // Fij += 4 * \sum{e,f,m} <em||fi> * G_mejf = 4 * \sum{e,f,m} <me||if> * G_mejf
        global_dpd_->buf4_init(&K, PSIF_LIBTRANS_DPD, 0, ID("[o,v]"), ID("[o,v]"), ID("[o,v]"), ID("[o,v]"), 0,
                               "MO Ints <ov||ov>");
        global_dpd_->buf4_init(&G, PSIF_OCC_DENSITY, 0, ID("[o,v]"), ID("[o,v]"), ID("[o,v]"), ID("[o,v]"), 0,
                               "TPDM <ov|ov>");
        global_dpd_->contract442(&K, &G, &GF, 2, 2, 4.0, 1.0);
        global_dpd_->buf4_close(&K);
        global_dpd_->buf4_close(&G);

        // Fij += 4 * \sum{M,n,K} <Mn|Ki> * G_MnKj
        global_dpd_->buf4_init(&K, PSIF_LIBTRANS_DPD, 0, ID("[O,o]"), ID("[O,o]"), ID("[O,o]"), ID("[O,o]"), 0,
                               "MO Ints <Oo|Oo>");
        global_dpd_->buf4_init(&G, PSIF_OCC_DENSITY, 0, ID("[O,o]"), ID("[O,o]"), ID("[O,o]"), ID("[O,o]"), 0,
                               "TPDM <Oo|Oo>");
        global_dpd_->contract442(&K, &G, &GF, 3, 3, 4.0, 1.0);
        global_dpd_->buf4_close(&K);
        global_dpd_->buf4_close(&G);

        // Fij += 4 * \sum{E,f,M} <Ef|Mi> * G_MjEf = 4 * \sum{E,f,M} <Mi|Ef> * G_MjEf
        global_dpd_->buf4_init(&K, PSIF_LIBTRANS_DPD, 0, ID("[O,o]"), ID("[V,v]"), ID("[O,o]"), ID("[V,v]"), 0,
                               "MO Ints <Oo|Vv>");
        global_dpd_->buf4_init(&G, PSIF_OCC_DENSITY, 0, ID("[O,o]"), ID("[V,v]"), ID("[O,o]"), ID("[V,v]"), 0,
                               "TPDM <Oo|Vv>");
        global_dpd_->contract442(&K, &G, &GF, 1, 1, 4.0, 1.0);
        global_dpd_->buf4_close(&K);
        global_dpd_->buf4_close(&G);

        // Fij += 4 * \sum{E,F,m} <Em|Fi> * G_EmFj
        global_dpd_->buf4_init(&K, PSIF_LIBTRANS_DPD, 0, ID("[V,o]"), ID("[V,o]"), ID("[V,o]"), ID("[V,o]"), 0,
                               "MO Ints <Vo|Vo>");
        global_dpd_->buf4_init(&G, PSIF_OCC_DENSITY, 0, ID("[V,o]"), ID("[V,o]"), ID("[V,o]"), ID("[V,o]"), 0,
                               "TPDM <Vo|Vo>");
        global_dpd_->contract442(&K, &G, &GF, 3, 3, 4.0, 1.0);
        global_dpd_->buf4_close(&K);
        global_dpd_->buf4_close(&G);

        if (wfn_type_ != "OMP2") {
            // Fij += 4 * \sum{e,F,M} <Me|Fi> * G_MeFj => new
            global_dpd_->buf4_init(&K, PSIF_LIBTRANS_DPD, 0, ID("[O,v]"), ID("[V,o]"), ID("[O,v]"), ID("[V,o]"), 0,
                                   "MO Ints <Ov|Vo>");
            global_dpd_->buf4_init(&G, PSIF_OCC_DENSITY, 0, ID("[O,v]"), ID("[V,o]"), ID("[O,v]"), ID("[V,o]"), 0,
                                   "TPDM <Ov|Vo>");
            global_dpd_->contract442(&K, &G, &GF, 3, 3, 4.0, 1.0);
            global_dpd_->buf4_close(&K);
            global_dpd_->buf4_close(&G);
        }  // end if (wfn_type_ != "OMP2")

        // Close
        global_dpd_->file2_close(&GF);

        /********************************************************************************************/
        /************************** VV-Block ********************************************************/
        /********************************************************************************************/
        // Build FAB
        global_dpd_->file2_init(&GF, PSIF_OCC_DENSITY, 0, ID('V'), ID('V'), "GF <V|V>");

        // FAB = 2 * \sum{M,N,E} <MN||EA> * G_MNEB
        global_dpd_->buf4_init(&K, PSIF_LIBTRANS_DPD, 0, ID("[O,O]"), ID("[V,V]"), ID("[O,O]"), ID("[V,V]"), 0,
                               "MO Ints <OO||VV>");
        global_dpd_->buf4_init(&G, PSIF_OCC_DENSITY, 0, ID("[O,O]"), ID("[V,V]"), ID("[O,O]"), ID("[V,V]"), 0,
                               "TPDM <OO|VV>");
        global_dpd_->contract442(&K, &G, &GF, 3, 3, 2.0, 0.0);
        global_dpd_->buf4_close(&K);
        global_dpd_->buf4_close(&G);

        if (wfn_type_ != "OMP2") {
            if (twopdm_abcd_type == "DIRECT") {
                // FAB += 2 * \sum{E,F,C} <EF||CA> * G_EFCB = \sum{M,N,C} X_MNAC * t_MN^BC
                global_dpd_->buf4_init(&X, PSIF_OCC_DENSITY, 0, ID("[O,O]"), ID("[V,V]"), ID("[O,O]"), ID("[V,V]"), 0,
                                       "X <OO|VV>");
                if (wfn_type_ == "OMP3" || wfn_type_ == "OMP2.5") {
                    global_dpd_->buf4_init(&T, PSIF_OCC_DPD, 0, ID("[O,O]"), ID("[V,V]"), ID("[O,O]"), ID("[V,V]"), 0,
                                           "T2_1 <OO|VV>");
                } else if (wfn_type_ == "OCEPA" || wfn_type_ == "OREMP") {
                    global_dpd_->buf4_init(&T, PSIF_OCC_DPD, 0, ID("[O,O]"), ID("[V,V]"), ID("[O,O]"), ID("[V,V]"), 0,
                                           "T2 <OO|VV>");
                }
                global_dpd_->contract442(&X, &T, &GF, 2, 2, 1.0, 1.0);
                global_dpd_->buf4_close(&X);
                global_dpd_->buf4_close(&T);
            }

            else if (twopdm_abcd_type == "COMPUTE") {
                // FAB = 2 * \sum{E,F,C} <EF||CA> * G_EFCB => new
                // FAB = 4 * \sum{E,F,C} <EF|CA> * G_EFCB => new
                global_dpd_->buf4_init(&K, PSIF_LIBTRANS_DPD, 0, ints->DPD_ID("[V,V]"), ints->DPD_ID("[V,V]"),
                                       ints->DPD_ID("[V,V]"), ints->DPD_ID("[V,V]"), 0, "MO Ints <VV|VV>");
                global_dpd_->buf4_init(&G, PSIF_OCC_DENSITY, 0, ID("[V,V]"), ID("[V,V]"), ID("[V,V]"), ID("[V,V]"), 0,
                                       "TPDM <VV|VV>");
                global_dpd_->contract442(&K, &G, &GF, 3, 3, 4.0, 1.0);
                global_dpd_->buf4_close(&K);
                global_dpd_->buf4_close(&G);
            }
        }  // end if (wfn_type_ != "OMP2")

        // FAB += 4 * \sum{M,N,E} <ME||NA> * G_MENB
        global_dpd_->buf4_init(&K, PSIF_LIBTRANS_DPD, 0, ID("[O,V]"), ID("[O,V]"), ID("[O,V]"), ID("[O,V]"), 0,
                               "MO Ints <OV||OV>");
        global_dpd_->buf4_init(&G, PSIF_OCC_DENSITY, 0, ID("[O,V]"), ID("[O,V]"), ID("[O,V]"), ID("[O,V]"), 0,
                               "TPDM <OV|OV>");
        global_dpd_->contract442(&K, &G, &GF, 3, 3, 4.0, 1.0);
        global_dpd_->buf4_close(&K);
        global_dpd_->buf4_close(&G);

        // FAB = 4 * \sum{m,N,e} <Nm|Ae> * G_NmBe
        global_dpd_->buf4_init(&K, PSIF_LIBTRANS_DPD, 0, ID("[O,o]"), ID("[V,v]"), ID("[O,o]"), ID("[V,v]"), 0,
                               "MO Ints <Oo|Vv>");
        global_dpd_->buf4_init(&G, PSIF_OCC_DENSITY, 0, ID("[O,o]"), ID("[V,v]"), ID("[O,o]"), ID("[V,v]"), 0,
                               "TPDM <Oo|Vv>");
        global_dpd_->contract442(&K, &G, &GF, 2, 2, 4.0, 1.0);
        global_dpd_->buf4_close(&K);
        global_dpd_->buf4_close(&G);

        // FAB = 4 * \sum{m,n,E} <Em|An> * G_EmBn
        global_dpd_->buf4_init(&K, PSIF_LIBTRANS_DPD, 0, ID("[V,o]"), ID("[V,o]"), ID("[V,o]"), ID("[V,o]"), 0,
                               "MO Ints <Vo|Vo>");
        global_dpd_->buf4_init(&G, PSIF_OCC_DENSITY, 0, ID("[V,o]"), ID("[V,o]"), ID("[V,o]"), ID("[V,o]"), 0,
                               "TPDM <Vo|Vo>");
        global_dpd_->contract442(&K, &G, &GF, 2, 2, 4.0, 1.0);
        global_dpd_->buf4_close(&K);
        global_dpd_->buf4_close(&G);

        if (wfn_type_ != "OMP2") {
            // FAB = 4 * \sum{M,n,e} <Me|An> * G_MeBn => new
            global_dpd_->buf4_init(&K, PSIF_LIBTRANS_DPD, 0, ID("[O,v]"), ID("[V,o]"), ID("[O,v]"), ID("[V,o]"), 0,
                                   "MO Ints <Ov|Vo>");
            global_dpd_->buf4_init(&G, PSIF_OCC_DENSITY, 0, ID("[O,v]"), ID("[V,o]"), ID("[O,v]"), ID("[V,o]"), 0,
                                   "TPDM <Ov|Vo>");
            global_dpd_->contract442(&K, &G, &GF, 2, 2, 4.0, 1.0);
            global_dpd_->buf4_close(&K);
            global_dpd_->buf4_close(&G);
        }  // end if (wfn_type_ != "OMP2")

        if (wfn_type_ != "OMP2") {
            if (twopdm_abcd_type == "DIRECT") {
                // FAB += 4 * \sum{e,F,c} <Fe|Ac> * G_FeBc =  \sum{M,n,C} X_MnAc * t_Mn^Bc
                global_dpd_->buf4_init(&X, PSIF_OCC_DENSITY, 0, ID("[O,o]"), ID("[V,v]"), ID("[O,o]"), ID("[V,v]"), 0,
                                       "X <Oo|Vv>");
                if (wfn_type_ == "OMP3" || wfn_type_ == "OMP2.5") {
                    global_dpd_->buf4_init(&T, PSIF_OCC_DPD, 0, ID("[O,o]"), ID("[V,v]"), ID("[O,o]"), ID("[V,v]"), 0,
                                           "T2_1 <Oo|Vv>");
                } else if (wfn_type_ == "OCEPA" || wfn_type_ == "OREMP") {
                    global_dpd_->buf4_init(&T, PSIF_OCC_DPD, 0, ID("[O,o]"), ID("[V,v]"), ID("[O,o]"), ID("[V,v]"), 0,
                                           "T2 <Oo|Vv>");
                }
                global_dpd_->contract442(&X, &T, &GF, 2, 2, 1.0, 1.0);
                global_dpd_->buf4_close(&X);
                global_dpd_->buf4_close(&T);
            }

            else if (twopdm_abcd_type == "COMPUTE") {
                // FAB = 4 * \sum{e,F,c} <Fe|Ac> * G_FeBc => new
                global_dpd_->buf4_init(&K, PSIF_LIBTRANS_DPD, 0, ints->DPD_ID("[V,v]"), ints->DPD_ID("[V,v]"),
                                       ints->DPD_ID("[V,v]"), ints->DPD_ID("[V,v]"), 0, "MO Ints <Vv|Vv>");
                global_dpd_->buf4_init(&G, PSIF_OCC_DENSITY, 0, ID("[V,v]"), ID("[V,v]"), ID("[V,v]"), ID("[V,v]"), 0,
                                       "TPDM <Vv|Vv>");
                global_dpd_->contract442(&K, &G, &GF, 2, 2, 4.0, 1.0);
                global_dpd_->buf4_close(&K);
                global_dpd_->buf4_close(&G);
            }
        }  // end if (wfn_type_ != "OMP2")
        // Close
        global_dpd_->file2_close(&GF);

        // Build Fab
        global_dpd_->file2_init(&GF, PSIF_OCC_DENSITY, 0, ID('v'), ID('v'), "GF <v|v>");

        // Fab = 2 * \sum{m,n,e} <mn||ea> * G_mneb
        global_dpd_->buf4_init(&K, PSIF_LIBTRANS_DPD, 0, ID("[o,o]"), ID("[v,v]"), ID("[o,o]"), ID("[v,v]"), 0,
                               "MO Ints <oo||vv>");
        global_dpd_->buf4_init(&G, PSIF_OCC_DENSITY, 0, ID("[o,o]"), ID("[v,v]"), ID("[o,o]"), ID("[v,v]"), 0,
                               "TPDM <oo|vv>");
        global_dpd_->contract442(&K, &G, &GF, 3, 3, 2.0, 0.0);
        global_dpd_->buf4_close(&K);
        global_dpd_->buf4_close(&G);

        if (wfn_type_ != "OMP2") {
        }  // end if (wfn_type_ != "OMP2")

        if (wfn_type_ != "OMP2") {
            if (twopdm_abcd_type == "DIRECT") {
                // Fab += 2 * \sum{e,f,c} <ef||ca> * G_efcb = \sum{m,n,c} X_mnac * t_mn^bc
                global_dpd_->buf4_init(&X, PSIF_OCC_DENSITY, 0, ID("[o,o]"), ID("[v,v]"), ID("[o,o]"), ID("[v,v]"), 0,
                                       "X <oo|vv>");
                if (wfn_type_ == "OMP3" || wfn_type_ == "OMP2.5") {
                    global_dpd_->buf4_init(&T, PSIF_OCC_DPD, 0, ID("[o,o]"), ID("[v,v]"), ID("[o,o]"), ID("[v,v]"), 0,
                                           "T2_1 <oo|vv>");
                } else if (wfn_type_ == "OCEPA" || wfn_type_ == "OREMP") {
                    global_dpd_->buf4_init(&T, PSIF_OCC_DPD, 0, ID("[o,o]"), ID("[v,v]"), ID("[o,o]"), ID("[v,v]"), 0,
                                           "T2 <oo|vv>");
                }
                global_dpd_->contract442(&X, &T, &GF, 2, 2, 1.0, 1.0);
                global_dpd_->buf4_close(&X);
                global_dpd_->buf4_close(&T);
            }

            else if (twopdm_abcd_type == "COMPUTE") {
                // Fab = 2 * \sum{efc} <ef||ca> * G_efcb => new
                // Fab = 4 * \sum{efc} <ef|ca> * G_efcb => new
                global_dpd_->buf4_init(&K, PSIF_LIBTRANS_DPD, 0, ints->DPD_ID("[v,v]"), ints->DPD_ID("[v,v]"),
                                       ints->DPD_ID("[v,v]"), ints->DPD_ID("[v,v]"), 0, "MO Ints <vv|vv>");
                global_dpd_->buf4_init(&G, PSIF_OCC_DENSITY, 0, ID("[v,v]"), ID("[v,v]"), ID("[v,v]"), ID("[v,v]"), 0,
                                       "TPDM <vv|vv>");
                global_dpd_->contract442(&K, &G, &GF, 3, 3, 4.0, 1.0);
                global_dpd_->buf4_close(&K);
                global_dpd_->buf4_close(&G);
            }
        }  // end if (wfn_type_ != "OMP2")

        // Fab += 4 * \sum{m,n,e} <me||na> * G_menb
        global_dpd_->buf4_init(&K, PSIF_LIBTRANS_DPD, 0, ID("[o,v]"), ID("[o,v]"), ID("[o,v]"), ID("[o,v]"), 0,
                               "MO Ints <ov||ov>");
        global_dpd_->buf4_init(&G, PSIF_OCC_DENSITY, 0, ID("[o,v]"), ID("[o,v]"), ID("[o,v]"), ID("[o,v]"), 0,
                               "TPDM <ov|ov>");
        global_dpd_->contract442(&K, &G, &GF, 3, 3, 4.0, 1.0);
        global_dpd_->buf4_close(&K);
        global_dpd_->buf4_close(&G);

        // Fab = 4 * \sum{M,n,E} <Mn|Ea> * G_MnEb
        global_dpd_->buf4_init(&K, PSIF_LIBTRANS_DPD, 0, ID("[O,o]"), ID("[V,v]"), ID("[O,o]"), ID("[V,v]"), 0,
                               "MO Ints <Oo|Vv>");
        global_dpd_->buf4_init(&G, PSIF_OCC_DENSITY, 0, ID("[O,o]"), ID("[V,v]"), ID("[O,o]"), ID("[V,v]"), 0,
                               "TPDM <Oo|Vv>");
        global_dpd_->contract442(&K, &G, &GF, 3, 3, 4.0, 1.0);
        global_dpd_->buf4_close(&K);
        global_dpd_->buf4_close(&G);

        // Fab = 4 * \sum{M,N,e} <Me|Na> * G_MeNb
        global_dpd_->buf4_init(&K, PSIF_LIBTRANS_DPD, 0, ID("[O,v]"), ID("[O,v]"), ID("[O,v]"), ID("[O,v]"), 0,
                               "MO Ints <Ov|Ov>");
        global_dpd_->buf4_init(&G, PSIF_OCC_DENSITY, 0, ID("[O,v]"), ID("[O,v]"), ID("[O,v]"), ID("[O,v]"), 0,
                               "TPDM <Ov|Ov>");
        global_dpd_->contract442(&K, &G, &GF, 3, 3, 4.0, 1.0);
        global_dpd_->buf4_close(&K);
        global_dpd_->buf4_close(&G);

        if (wfn_type_ != "OMP2") {
            // Fab = 4 * \sum{m,N,E} <Em|Na> * G_EmNb = 4 * \sum{M,n,e} <Na|Em> * G_NbEm => new
            global_dpd_->buf4_init(&K, PSIF_LIBTRANS_DPD, 0, ID("[O,v]"), ID("[V,o]"), ID("[O,v]"), ID("[V,o]"), 0,
                                   "MO Ints <Ov|Vo>");
            global_dpd_->buf4_init(&G, PSIF_OCC_DENSITY, 0, ID("[O,v]"), ID("[V,o]"), ID("[O,v]"), ID("[V,o]"), 0,
                                   "TPDM <Ov|Vo>");
            global_dpd_->contract442(&K, &G, &GF, 1, 1, 4.0, 1.0);
            global_dpd_->buf4_close(&K);
            global_dpd_->buf4_close(&G);
        }  // end if (wfn_type_ != "OMP2")

        if (wfn_type_ != "OMP2") {
            if (twopdm_abcd_type == "DIRECT") {
                // Fab += 4 * \sum{E,f,C} <Ef|Ca> * G_EfCb =  \sum{M,n,C} X_MnCa * t_Mn^Cb
                global_dpd_->buf4_init(&X, PSIF_OCC_DENSITY, 0, ID("[O,o]"), ID("[V,v]"), ID("[O,o]"), ID("[V,v]"), 0,
                                       "X <Oo|Vv>");
                if (wfn_type_ == "OMP3" || wfn_type_ == "OMP2.5") {
                    global_dpd_->buf4_init(&T, PSIF_OCC_DPD, 0, ID("[O,o]"), ID("[V,v]"), ID("[O,o]"), ID("[V,v]"), 0,
                                           "T2_1 <Oo|Vv>");
                } else if (wfn_type_ == "OCEPA" || wfn_type_ == "OREMP") {
                    global_dpd_->buf4_init(&T, PSIF_OCC_DPD, 0, ID("[O,o]"), ID("[V,v]"), ID("[O,o]"), ID("[V,v]"), 0,
                                           "T2 <Oo|Vv>");
                }
                global_dpd_->contract442(&X, &T, &GF, 3, 3, 1.0, 1.0);
                global_dpd_->buf4_close(&X);
                global_dpd_->buf4_close(&T);
            }

            else if (twopdm_abcd_type == "COMPUTE") {
                // Fab = 4 * \sum{e,F,c} <Ef|Ca> * G_EfCb => new
                global_dpd_->buf4_init(&K, PSIF_LIBTRANS_DPD, 0, ints->DPD_ID("[V,v]"), ints->DPD_ID("[V,v]"),
                                       ints->DPD_ID("[V,v]"), ints->DPD_ID("[V,v]"), 0, "MO Ints <Vv|Vv>");
                global_dpd_->buf4_init(&G, PSIF_OCC_DENSITY, 0, ID("[V,v]"), ID("[V,v]"), ID("[V,v]"), ID("[V,v]"), 0,
                                       "TPDM <Vv|Vv>");
                global_dpd_->contract442(&K, &G, &GF, 3, 3, 4.0, 1.0);
                global_dpd_->buf4_close(&K);
                global_dpd_->buf4_close(&G);
            }
        }  // end if (wfn_type_ != "OMP2")

        // Close
        global_dpd_->file2_close(&GF);
        psio_->close(PSIF_LIBTRANS_DPD, 1);
        psio_->close(PSIF_OCC_DPD, 1);

        /********************************************************************************************/
        /************************** Load dpd_file2 to SharedMatrix (GFock) **************************/
        /********************************************************************************************/
        // Load FIJ
        global_dpd_->file2_init(&GF, PSIF_OCC_DENSITY, 0, ID('O'), ID('O'), "GF <O|O>");
        global_dpd_->file2_mat_init(&GF);
        global_dpd_->file2_mat_rd(&GF);
        for (int h = 0; h < nirrep_; ++h) {
            for (int i = 0; i < occpiA[h]; ++i) {
                for (int j = 0; j < occpiA[h]; ++j) {
                    GFockA->add(h, i, j, GF.matrix[h][i][j]);
                }
            }
        }
        global_dpd_->file2_close(&GF);

        // Load Fij
        global_dpd_->file2_init(&GF, PSIF_OCC_DENSITY, 0, ID('o'), ID('o'), "GF <o|o>");
        global_dpd_->file2_mat_init(&GF);
        global_dpd_->file2_mat_rd(&GF);
        for (int h = 0; h < nirrep_; ++h) {
            for (int i = 0; i < occpiB[h]; ++i) {
                for (int j = 0; j < occpiB[h]; ++j) {
                    GFockB->add(h, i, j, GF.matrix[h][i][j]);
                }
            }
        }
        global_dpd_->file2_close(&GF);

        // Load FAB
        global_dpd_->file2_init(&GF, PSIF_OCC_DENSITY, 0, ID('V'), ID('V'), "GF <V|V>");
        global_dpd_->file2_mat_init(&GF);
        global_dpd_->file2_mat_rd(&GF);
        for (int h = 0; h < nirrep_; ++h) {
            for (int a = 0; a < virtpiA[h]; ++a) {
                for (int b = 0; b < virtpiA[h]; ++b) {
                    GFockA->add(h, a + occpiA[h], b + occpiA[h], GF.matrix[h][a][b]);
                }
            }
        }
        global_dpd_->file2_close(&GF);

        // Load Fab
        global_dpd_->file2_init(&GF, PSIF_OCC_DENSITY, 0, ID('v'), ID('v'), "GF <v|v>");
        global_dpd_->file2_mat_init(&GF);
        global_dpd_->file2_mat_rd(&GF);
        for (int h = 0; h < nirrep_; ++h) {
            for (int a = 0; a < virtpiB[h]; ++a) {
                for (int b = 0; b < virtpiB[h]; ++b) {
                    GFockB->add(h, a + occpiB[h], b + occpiB[h], GF.matrix[h][a][b]);
                }
            }
        }
        global_dpd_->file2_close(&GF);
        psio_->close(PSIF_OCC_DENSITY, 1);

        // Print
        if (print_ > 1) {
            GFockA->print();
            GFockB->print();
        }

    }  // end if (reference_ == "UNRESTRICTED")
    // outfile->Printf("\n gfock_diag done. \n");

}  // end gfock_diag
}
}  // End Namespaces
